N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 695694
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c12nc(cn1ncs2)C(NC(=O)C1(Oc2ccc(cc2)C)CCNCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C19H23N5O2S/c1-13-3-5-15(6-4-13)26-19(7-9-20-10-8-19)17(25)22-14(2)16-11-24-18(23-16)27-12-21-24/h3-6,11-12,14,20H,7-10H2,1-2H3,(H,22,25)
• InChIKey: SZKQMVDDRHNWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9078465
• LogD (pH = 7.4): 0.10346388
• Log P: 2.2797787
• 摩尔折射率: 124.6975 cm^3
• 极化性: 39.897846 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.38
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5